GENERAL INFO

Title: 000282652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8ClNO2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1088.33906886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2915 -1.7597 -0.0054 3.7323

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8609 -91.7395 -98.2137 13.7729 0.0343 0.0190

JOB |

Energies

Energy Value Units
SCF Done: -1088.33908609 Eh
Zero-point correction 0.164937 Eh
Thermal correction to Energy 0.177527 Eh
Thermal correction to Enthalpy 0.178471 Eh
Thermal correction to Gibbs Free Energy 0.124131 Eh
Sum of electronic and zero-point Energies -1088.174149 Eh
Sum of electronic and thermal Energies -1088.161559 Eh
Sum of electronic and thermal Enthalpies -1088.160615 Eh
Sum of electronic and thermal Free Energies -1088.214955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1394 -2.0187 0.0007 3.7325

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8961 -90.0671 -98.2149 14.9493 -0.0037 0.0025

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